Information card for entry 4301202

Structure parameters

• Formula: C8 H10 Cl N O3
• Calculated formula: C8 H10 Cl N O3
• Title of publication: Pyridine-N-oxide Analogues of DOTA and Their Gadolinium(III) Complexes Endowed with a Fast Water Exchange on the Square-Antiprismatic Isomer
• Authors of publication: Miloslav Polášek; Miroslava Šedinová; Jan Kotek; Luce Vander Elst; Robert N. Muller; Petr Hermann; Ivan Lukeš
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 455 - 465
• a: 10.9361 ± 0.0003 Å
• b: 6.5821 ± 0.0002 Å
• c: 12.9236 ± 0.0004 Å
• α: 90°
• β: 93.175 ± 0.0019°
• γ: 90°
• Cell volume: 928.85 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No